CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08662 (8286)

Formula C₁₉H₁₇BrO₃

MW 373.25

InChIKey KGDWLSFLMSFPSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 5.049

PSA 50.44

MR 96.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.91354

PM7_Total_Energy_ev -3670.90607

PM7_Electronic_Energy_ev -27881.97817

PM7_Dipole_Debye 6.04581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 333.25

PM7_COSMO_Volue_cubic_ang 389.99

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.4445176400551447

OPENEYE_Name 3-[(1~{S})-1-(4-bromophenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one

SMILES c1ccc2c(c1)c(c(c(=O)o2)C(c3ccc(cc3)Br)C(C)C)O

Canonical_SMILES CC([C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)Br)C

InChI 1/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3

InChI_3D 1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,6,4,5,7,8,19,10,12,9,11,18,14,13,15,23,22,20,21/E:(1,2)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;s14;;;s10s14;s16s17s18;d15;s11s15;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s19;s22;/rC:;0,1.0057,0;.868,-.4978,0;5.3681,1.4965,0;6.8684,.625,0;.868,1.5138,0;5.8731,2.3657,0;7.3733,1.4941,0;1.736,-.0012,0;5.8683,.6305,0;1.7374,1.0057,0;6.8782,2.3689,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3517,-2.2497,0;6.7187,-1.8873,0;4.9893,-.8827,0;5.854,-1.385,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;7.3805,3.2336,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;4.8681,1.4971,0;7.1166,.1909,0;.8678,2.0138,0;5.6229,2.7986,0;7.8733,1.4913,0;4.9193,-1.9985,0;5.784,-2.5008,0;5.1005,-2.682,0;6.4675,-2.3196,0;6.9698,-1.4549,0;7.151,-2.1384,0;4.7381,-1.315,0;6.1051,-.9526,0;2.1662,-1.752,0;

Duplicates DB08662

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08662.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08662.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08662.sdf

Formula	C₁₉H₁₇BrO₃
MW	373.25
InChIKey	KGDWLSFLMSFPSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	5.049
PSA	50.44
MR	96.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.91354
PM7_Total_Energy_ev	-3670.90607
PM7_Electronic_Energy_ev	-27881.97817
PM7_Dipole_Debye	6.04581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	333.25
PM7_COSMO_Volue_cubic_ang	389.99
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.4445176400551447
OPENEYE_Name	3-[(1~{S})-1-(4-bromophenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one
SMILES	c1ccc2c(c1)c(c(c(=O)o2)C(c3ccc(cc3)Br)C(C)C)O
Canonical_SMILES	CC([C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)Br)C
InChI	1/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3
InChI_3D	1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,6,4,5,7,8,19,10,12,9,11,18,14,13,15,23,22,20,21/E:(1,2)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;s14;;;s10s14;s16s17s18;d15;s11s15;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s19;s22;/rC:;0,1.0057,0;.868,-.4978,0;5.3681,1.4965,0;6.8684,.625,0;.868,1.5138,0;5.8731,2.3657,0;7.3733,1.4941,0;1.736,-.0012,0;5.8683,.6305,0;1.7374,1.0057,0;6.8782,2.3689,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3517,-2.2497,0;6.7187,-1.8873,0;4.9893,-.8827,0;5.854,-1.385,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;7.3805,3.2336,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;4.8681,1.4971,0;7.1166,.1909,0;.8678,2.0138,0;5.6229,2.7986,0;7.8733,1.4913,0;4.9193,-1.9985,0;5.784,-2.5008,0;5.1005,-2.682,0;6.4675,-2.3196,0;6.9698,-1.4549,0;7.151,-2.1384,0;4.7381,-1.315,0;6.1051,-.9526,0;2.1662,-1.752,0;
Duplicates	DB08662
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08662.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08662.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08662.sdf